polymlp-00151 (Cd-2024-06-06)

Energy distribution

../../../../_images/distribution2363.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred188.png

Equation of state

../../../../_images/polymlp_eos188.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep188.png

Phonon density of states

../../../../_images/polymlp_phonon_dos188.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-246446-[Bi(III)]

-0.73466

-0.73692

icsd-648333-[Pa]

-0.73466

-0.73692

icsd-52412-[Sc]

-0.73459

-0.73764

icsd-162256-[Ga]

-0.73458

-0.73469

icsd-157920-[IrV]

-0.73401

-0.73537

icsd-652876-[hcp-Mg]

-0.73384

-0.73479

icsd-653381-[U]

-0.73379

-0.73529

icsd-189460-[MnP]

-0.73339

-0.73388

icsd-42679-[Sb(mP4)]

-0.73206

-0.73245

icsd-31170-[C(P63mc)]

-0.73189

-0.73681

icsd-652633-[Sm]

-0.73132

-0.73288

icsd-97742-[Sb2Te3]

-0.73065

-0.73149

icsd-161381-[K(HP)]

-0.73062

-0.73194

icsd-52916-[La]

-0.73057

-0.73194

icsd-616526-[As]

-0.7303

-0.73088

icsd-653045-[Se(gamma)]

-0.73029

-0.73088

icsd-15535-[O2(hR2)]

-0.73029

-0.73033

icsd-52501-[Te(mP4)]

-0.73026

-0.7316

icsd-189786-[Si(oS16)]

-0.73019

-0.73011

icsd-248500-[O2(mS4)]

-0.72958

-0.73007

icsd-104296-[Hg(LT)]

-0.72941

-0.72693

icsd-52914-[ccp-Cu]

-0.72909

-0.72739

icsd-639810-[In]

-0.72907

-0.7279

icsd-168172-[I(Immm)]

-0.72904

-0.72806

icsd-236858-[O8]

-0.72904

-0.72868

icsd-194468-[I2]

-0.72902

-0.7286

icsd-108682-[Pr(hP6)]

-0.72845

-0.72525

icsd-248474-[Pu(oF8)]

-0.72373

-0.72376

icsd-30606-[Se(beta)]

-0.71929

-0.71962

icsd-43539-[Ga(Cmcm)]

-0.71848

-0.71917

icsd-182760-[C(C2/m)]

-0.71602

-0.71862

icsd-76041-[U(beta)]

-0.71587

-0.71522

icsd-109012-[Li(cI16)]

-0.71205

-0.71002

icsd-108326-[Cr3Si]

-0.71109

-0.70851

icsd-43058-[Mn(alpha)-Mn(cI58)]

-0.71027

-0.71073

icsd-642937-[Mn(cP20)]

-0.70985

-0.70993

icsd-280872-[Ta(tP30)]

-0.70855

-0.70899

icsd-76166-[U(beta)-CrFe]

-0.70843

-0.70902

icsd-165132-[B28]

-0.70361

-0.70271

icsd-165725-[Co(tP28)]

-0.70186

-0.70419

icsd-26482-[N2(cP8)]

-0.7011

-0.70171

icsd-27249-[CO]

-0.70108

-0.70172

icsd-105489-[FeB]

-0.6978

-0.69482

icsd-31829-[Graphite(3R)]

-0.69472

-0.69407

icsd-167204-[Ge(hP8)]

-0.69389

-0.69401

icsd-609832-[P(black)]

-0.69077

-0.69057

icsd-188336-[(Ca8)xCa2]

-0.69076

-0.69058

icsd-187431-[CaHg2]

-0.68841

-0.6908

icsd-2091-[Se3S5]

-0.68534

-0.68777

icsd-57192-[Cs(tP8)]

-0.68514

-0.68398

icsd-109018-[Cs(HP)]

-0.68435

-0.68437

icsd-56897-[SmNiSb]

-0.68218

-0.68438

icsd-653797-[Pu(mS34)]

-0.6819

-0.68225

icsd-656457-[Po(hR1)]

-0.68131

-0.68358

icsd-26463-[S12]

-0.6811

-0.68591

icsd-43216-[Sn(tI2)]

-0.67972

-0.67841

icsd-76156-[bcc-W]

-0.67968

-0.67837

icsd-43251-[S8(Fddd)]

-0.66955

-0.66896

icsd-644520-[N2(epsilon)]

-0.66922

-0.66999

icsd-109035-[Ca.15Sn.85]

-0.66635

-0.66564

icsd-189436-[B(tP50)]

-0.65708

-0.65738

icsd-37090-[S6]

-0.6544

-0.65344

icsd-182587-[Nickeline-NiAs]

-0.64741

-0.64738

icsd-653719-[Bi]

-0.63942

-0.63957

icsd-56503-[GaSb]

-0.63929

-0.63965

icsd-236662-[Sn]

-0.63923

-0.63966

icsd-182732-[BN(P1)]

-0.61242

-0.61509

icsd-109027-[Sr(HP)]

-0.61241

-0.61045

icsd-181082-[C(P1)]

-0.61241

-0.61045

icsd-43211-[Po(alpha)]

-0.61241

-0.61045

icsd-28540-[H2]

-0.6124

-0.61343

icsd-162242-[Ca(III)]

-0.61228

-0.61189

icsd-62747-[B(hR12)]

-0.60473

-0.6057

icsd-109028-[Bi(I4/mcm)]

-0.55919

-0.55808

icsd-193439-[Graphite(2H)]

-0.51052

-0.51027

icsd-24892-[N2]

-0.50807

-0.50622

icsd-88815-[Graphite(oS16)]

-0.50504

-0.50954

icsd-88820-[Si(HP)]

-0.48292

-0.48405

icsd-245956-[Ge]

-0.48273

-0.48358

icsd-173517-[Ge(HP)]

-0.43843

-0.43617

icsd-245950-[Ge(cF136)]

-0.438

-0.43908

icsd-30101-[Wurtzite-ZnS(2H)]

-0.41829

-0.41801

icsd-41979-[Diamond-C(cF8)]

-0.40894

-0.40836

icsd-181908-[Si(I4/mmm)]

-0.40226

-0.40205

icsd-185973-[C3N2]

-0.35382

-0.35269

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

103.7014

5.8855

5.8855

2.9938

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.3767

3.0602

3.0602

3.129

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

206.8364

3.0492

3.0492

25.6877

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

184.1589

3.0563

5.2936

11.3829

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

299.9435

6.6939

6.6939

6.6939

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.0411

3.0015

3.0015

3.0015

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.8004

4.5111

4.5111

4.5111

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.9714

3.6081

3.6081

3.6081

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.8603

3.0373

3.0373

5.7403

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn]

1

2

3

4

5

6

55.4

23.3

23.5

0.0

0.0

0.0

23.3

55.4

23.5

0.0

0.0

0.0

23.5

23.5

59.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

48.9

30.4

31.7

0.0

0.0

0.0

30.4

49.8

30.4

0.0

0.0

0.0

31.7

30.4

48.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

63.2

36.6

31.4

0.0

0.0

0.0

36.6

63.0

31.4

2.5

0.0

0.0

31.4

31.4

43.8

0.0

0.0

0.0

0.0

2.5

0.0

3.9

0.0

0.0

0.0

0.0

0.0

0.0

4.0

0.0

0.0

0.0

0.0

0.0

0.0

14.9
Elastic constants [La]

1

2

3

4

5

6

60.8

37.4

32.4

0.0

0.0

0.0

37.4

60.8

32.4

0.0

0.0

0.0

32.4

32.4

42.6

0.0

0.0

0.0

0.0

0.0

0.0

2.9

0.0

0.0

0.0

0.0

0.0

0.0

3.0

0.0

0.0

0.0

0.0

0.0

0.0

12.8
Elastic constants [diamond]

1

2

3

4

5

6

14.9

17.3

17.3

0.0

0.0

0.0

17.3

14.9

17.3

0.0

0.0

0.0

17.3

17.3

14.9

0.0

0.0

0.0

0.0

0.0

0.0

15.5

0.0

0.0

0.0

0.0

0.0

0.0

15.5

0.0

0.0

0.0

0.0

0.0

0.0

15.5
Elastic constants [sc]

1

2

3

4

5

6

63.1

15.1

15.1

0.0

0.0

0.0

15.1

63.1

15.1

0.0

0.0

0.0

15.1

15.1

63.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

53.6

34.7

34.7

0.0

0.0

0.0

34.7

53.6

34.7

0.0

0.0

0.0

34.7

34.7

53.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [bcc]

1

2

3

4

5

6

17.7

44.7

44.7

0.0

0.0

0.0

44.7

17.7

44.7

0.0

0.0

0.0

44.7

44.7

17.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [hcp]

1

2

3

4

5

6

66.4

34.7

29.6

0.0

0.0

0.0

34.7

67.1

29.6

0.0

0.0

0.0

29.6

29.6

49.3

0.0

0.0

0.0

0.0

0.0

0.0

5.8

0.0

0.0

0.0

0.0

0.0

0.0

6.1

0.0

0.0

0.0

0.0

0.0

0.0

18.9